FMO DATABASE

FMODB ID: K2223

Calculation Name: 3UFB-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3UFB

Chain ID: A

ChEMBL ID:

UniProt ID: Q7MPU6

Base Structure: X-ray

Registration Date: 2023-09-27

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	484
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-9552273.165778
FMO2-HF: Nuclear repulsion	9357768.085774
FMO2-HF: Total energy	-194505.080003
FMO2-MP2: Total energy	-195066.735381

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:12:ALA)

Summations of interaction energy for fragment #1(A:12:ALA)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-1.558	0.211	-0.016	-0.855	-0.898	0.004

Interaction energy analysis for fragmet #1(A:12:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.028 / q_NPA : -0.019

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	14	GLN	0	-0.048	-0.018	3.809	-0.185	1.584	-0.016	-0.855	-0.898	0.004
4	A	15	PRO	0	0.029	0.004	6.026	0.285	0.285	0.000	0.000	0.000	0.000
5	A	16	MET	0	-0.006	0.022	7.831	0.047	0.047	0.000	0.000	0.000	0.000
6	A	17	THR	0	-0.019	-0.004	11.263	0.071	0.071	0.000	0.000	0.000	0.000
7	A	18	THR	0	0.042	0.013	13.865	0.074	0.074	0.000	0.000	0.000	0.000
8	A	19	ALA	0	0.083	0.022	15.898	0.008	0.008	0.000	0.000	0.000	0.000
9	A	20	GLN	0	-0.034	-0.015	19.283	0.004	0.004	0.000	0.000	0.000	0.000
10	A	21	GLN	0	0.034	0.014	14.186	-0.004	-0.004	0.000	0.000	0.000	0.000
11	A	22	LEU	0	0.074	0.049	19.042	0.005	0.005	0.000	0.000	0.000	0.000
12	A	23	GLY	0	0.032	0.014	20.621	0.020	0.020	0.000	0.000	0.000	0.000
13	A	24	ALA	0	-0.052	-0.030	21.709	0.018	0.018	0.000	0.000	0.000	0.000
14	A	25	ILE	0	0.057	0.041	18.778	0.026	0.026	0.000	0.000	0.000	0.000
15	A	26	VAL	0	0.056	0.034	23.257	0.019	0.019	0.000	0.000	0.000	0.000
16	A	27	LYS	1	0.895	0.933	26.116	0.182	0.182	0.000	0.000	0.000	0.000
17	A	28	SER	0	-0.072	-0.045	25.234	0.011	0.011	0.000	0.000	0.000	0.000
18	A	29	SER	0	0.080	0.038	25.895	0.009	0.009	0.000	0.000	0.000	0.000
19	A	30	ARG	1	0.829	0.888	28.523	0.165	0.165	0.000	0.000	0.000	0.000
20	A	31	GLN	0	-0.018	-0.015	31.083	0.014	0.014	0.000	0.000	0.000	0.000
21	A	32	ILE	0	-0.025	-0.006	28.557	0.012	0.012	0.000	0.000	0.000	0.000
22	A	33	MET	0	0.021	0.007	30.633	0.013	0.013	0.000	0.000	0.000	0.000
23	A	34	ARG	1	0.836	0.935	33.544	0.146	0.146	0.000	0.000	0.000	0.000
24	A	35	LYS	1	0.901	0.964	33.659	0.165	0.165	0.000	0.000	0.000	0.000
25	A	36	ASP	-1	-0.745	-0.866	36.946	-0.131	-0.131	0.000	0.000	0.000	0.000
26	A	37	LYS	1	0.918	0.943	38.897	0.103	0.103	0.000	0.000	0.000	0.000
27	A	38	GLY	0	0.020	0.014	40.901	0.006	0.006	0.000	0.000	0.000	0.000
28	A	39	LEU	0	-0.071	-0.026	35.744	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	40	ASN	0	-0.020	-0.023	40.195	0.003	0.003	0.000	0.000	0.000	0.000
30	A	41	GLY	0	-0.008	-0.011	39.980	0.001	0.001	0.000	0.000	0.000	0.000
31	A	42	ASP	-1	-0.722	-0.863	35.437	-0.141	-0.141	0.000	0.000	0.000	0.000
32	A	43	LEU	0	0.016	0.025	37.208	-0.005	-0.005	0.000	0.000	0.000	0.000
33	A	44	ASP	-1	-0.768	-0.873	38.634	-0.113	-0.113	0.000	0.000	0.000	0.000
34	A	45	ARG	1	0.831	0.903	34.009	0.124	0.124	0.000	0.000	0.000	0.000
35	A	46	LEU	0	0.015	0.005	32.018	-0.012	-0.012	0.000	0.000	0.000	0.000
36	A	47	PRO	0	0.051	0.039	32.370	-0.012	-0.012	0.000	0.000	0.000	0.000
37	A	48	MET	0	-0.003	0.032	32.887	-0.005	-0.005	0.000	0.000	0.000	0.000
38	A	49	LEU	0	-0.021	-0.019	27.546	-0.011	-0.011	0.000	0.000	0.000	0.000
39	A	50	THR	0	0.015	0.003	28.144	-0.019	-0.019	0.000	0.000	0.000	0.000
40	A	51	TRP	0	0.038	0.001	28.429	-0.014	-0.014	0.000	0.000	0.000	0.000
41	A	52	ILE	0	-0.026	-0.001	25.862	-0.011	-0.011	0.000	0.000	0.000	0.000
42	A	53	MET	0	-0.006	-0.014	22.673	-0.032	-0.032	0.000	0.000	0.000	0.000
43	A	54	PHE	0	0.012	0.012	23.645	-0.026	-0.026	0.000	0.000	0.000	0.000
44	A	55	LEU	0	0.007	0.004	24.473	-0.012	-0.012	0.000	0.000	0.000	0.000
45	A	56	LYS	1	0.827	0.924	16.378	0.632	0.632	0.000	0.000	0.000	0.000
46	A	57	PHE	0	-0.013	-0.027	19.711	-0.041	-0.041	0.000	0.000	0.000	0.000
47	A	58	LEU	0	0.017	0.011	19.981	-0.020	-0.020	0.000	0.000	0.000	0.000
48	A	59	ASP	-1	-0.756	-0.874	20.409	-0.394	-0.394	0.000	0.000	0.000	0.000
49	A	60	ASP	-1	-0.812	-0.895	15.893	-0.682	-0.682	0.000	0.000	0.000	0.000
50	A	61	LEU	0	-0.021	-0.021	16.441	-0.031	-0.031	0.000	0.000	0.000	0.000
51	A	62	GLU	-1	-0.852	-0.935	18.492	-0.228	-0.228	0.000	0.000	0.000	0.000
52	A	63	GLN	0	0.015	0.012	14.920	-0.013	-0.013	0.000	0.000	0.000	0.000
53	A	64	MET	0	-0.050	-0.012	13.428	-0.014	-0.014	0.000	0.000	0.000	0.000
54	A	65	ARG	1	0.938	0.975	15.609	0.278	0.278	0.000	0.000	0.000	0.000
55	A	66	GLU	-1	-0.878	-0.932	17.936	-0.308	-0.308	0.000	0.000	0.000	0.000
56	A	67	THR	0	-0.040	-0.028	12.417	0.016	0.016	0.000	0.000	0.000	0.000
57	A	68	GLU	-1	-0.946	-0.971	15.799	-0.133	-0.133	0.000	0.000	0.000	0.000
58	A	69	ALA	0	0.025	0.009	17.396	0.042	0.042	0.000	0.000	0.000	0.000
59	A	70	VAL	0	-0.038	-0.015	17.312	0.032	0.032	0.000	0.000	0.000	0.000
60	A	71	LEU	0	-0.067	-0.033	13.399	0.042	0.042	0.000	0.000	0.000	0.000
61	A	72	GLU	-1	-0.857	-0.901	17.853	-0.053	-0.053	0.000	0.000	0.000	0.000
62	A	73	GLY	0	-0.046	-0.012	21.203	0.012	0.012	0.000	0.000	0.000	0.000
63	A	74	LYS	1	0.883	0.941	22.912	0.071	0.071	0.000	0.000	0.000	0.000
64	A	75	SER	0	-0.042	-0.028	23.775	-0.016	-0.016	0.000	0.000	0.000	0.000
65	A	76	PHE	0	0.080	0.036	22.634	0.000	0.000	0.000	0.000	0.000	0.000
66	A	77	GLN	0	-0.026	-0.012	24.771	0.006	0.006	0.000	0.000	0.000	0.000
67	A	78	PRO	0	0.015	0.015	24.669	-0.004	-0.004	0.000	0.000	0.000	0.000
68	A	79	ALA	0	-0.030	-0.009	25.905	0.017	0.017	0.000	0.000	0.000	0.000
69	A	80	ILE	0	-0.013	-0.017	26.274	0.012	0.012	0.000	0.000	0.000	0.000
70	A	81	GLU	-1	-0.936	-0.964	26.231	-0.165	-0.165	0.000	0.000	0.000	0.000
71	A	82	ALA	0	-0.018	0.009	25.670	-0.005	-0.005	0.000	0.000	0.000	0.000
72	A	83	PRO	0	-0.085	-0.039	27.342	0.013	0.013	0.000	0.000	0.000	0.000
73	A	84	TYR	0	-0.030	-0.067	28.379	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	85	ARG	1	0.859	0.915	21.995	0.289	0.289	0.000	0.000	0.000	0.000
75	A	86	TRP	0	0.004	-0.009	20.225	0.022	0.022	0.000	0.000	0.000	0.000
76	A	87	ARG	1	0.770	0.852	18.794	0.395	0.395	0.000	0.000	0.000	0.000
77	A	88	ASP	-1	-0.792	-0.863	20.974	-0.284	-0.284	0.000	0.000	0.000	0.000
78	A	89	TRP	0	-0.018	-0.015	24.282	0.010	0.010	0.000	0.000	0.000	0.000
79	A	90	ALA	0	-0.028	-0.020	23.967	0.013	0.013	0.000	0.000	0.000	0.000
80	A	91	ALA	0	-0.010	0.005	19.129	-0.004	-0.004	0.000	0.000	0.000	0.000
81	A	92	ILE	0	-0.034	-0.001	20.279	-0.033	-0.033	0.000	0.000	0.000	0.000
82	A	93	GLU	-1	-0.904	-0.960	21.070	-0.346	-0.346	0.000	0.000	0.000	0.000
83	A	94	GLY	0	-0.042	-0.023	22.943	0.021	0.021	0.000	0.000	0.000	0.000
84	A	95	GLY	0	0.010	0.019	26.128	0.017	0.017	0.000	0.000	0.000	0.000
85	A	96	ILE	0	-0.024	-0.005	27.498	0.014	0.014	0.000	0.000	0.000	0.000
86	A	97	THR	0	0.063	-0.004	30.364	-0.007	-0.007	0.000	0.000	0.000	0.000
87	A	98	GLY	0	0.025	0.008	32.646	0.009	0.009	0.000	0.000	0.000	0.000
88	A	99	ASP	-1	-0.863	-0.944	36.158	-0.121	-0.121	0.000	0.000	0.000	0.000
89	A	100	GLU	-1	-0.929	-0.964	35.611	-0.133	-0.133	0.000	0.000	0.000	0.000
90	A	101	LEU	0	-0.062	-0.007	30.845	-0.003	-0.003	0.000	0.000	0.000	0.000
91	A	102	ILE	0	0.009	-0.002	34.408	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	103	ALA	0	-0.019	-0.003	37.148	0.003	0.003	0.000	0.000	0.000	0.000
93	A	104	PHE	0	0.012	0.005	30.264	0.003	0.003	0.000	0.000	0.000	0.000
94	A	105	ILE	0	-0.045	-0.013	31.511	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	106	ASN	0	0.021	-0.007	35.305	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	107	ASN	0	-0.060	-0.017	39.005	0.006	0.006	0.000	0.000	0.000	0.000
97	A	108	ASP	-1	-0.875	-0.930	39.631	-0.104	-0.104	0.000	0.000	0.000	0.000
98	A	109	GLU	-1	-0.891	-0.952	40.407	-0.099	-0.099	0.000	0.000	0.000	0.000
99	A	110	ALA	0	-0.039	-0.027	37.697	0.002	0.002	0.000	0.000	0.000	0.000
100	A	111	MET	0	-0.053	-0.006	35.735	0.000	0.000	0.000	0.000	0.000	0.000
101	A	112	ARG	1	0.874	0.938	32.698	0.140	0.140	0.000	0.000	0.000	0.000
102	A	113	PRO	0	0.016	-0.006	28.702	0.004	0.004	0.000	0.000	0.000	0.000
103	A	114	ASP	-1	-0.818	-0.862	29.470	-0.170	-0.170	0.000	0.000	0.000	0.000
104	A	115	GLY	0	-0.012	-0.002	30.740	0.008	0.008	0.000	0.000	0.000	0.000
105	A	116	THR	0	-0.061	-0.064	33.841	0.014	0.014	0.000	0.000	0.000	0.000
106	A	117	ARG	1	0.867	0.912	35.956	0.100	0.100	0.000	0.000	0.000	0.000
107	A	118	GLY	0	0.011	0.003	37.175	0.002	0.002	0.000	0.000	0.000	0.000
108	A	119	ILE	0	0.024	0.028	36.576	0.000	0.000	0.000	0.000	0.000	0.000
109	A	120	GLY	0	0.078	0.061	36.051	-0.009	-0.009	0.000	0.000	0.000	0.000
110	A	121	LEU	0	0.001	-0.006	30.047	0.002	0.002	0.000	0.000	0.000	0.000
111	A	122	PHE	0	0.008	-0.010	33.379	0.001	0.001	0.000	0.000	0.000	0.000
112	A	123	ALA	0	0.009	0.014	35.882	0.004	0.004	0.000	0.000	0.000	0.000
113	A	124	TYR	0	0.046	0.010	30.780	0.000	0.000	0.000	0.000	0.000	0.000
114	A	125	LEU	0	0.010	0.006	30.231	0.003	0.003	0.000	0.000	0.000	0.000
115	A	126	ARG	1	0.797	0.870	34.175	0.124	0.124	0.000	0.000	0.000	0.000
116	A	127	SER	0	-0.084	-0.044	37.284	0.007	0.007	0.000	0.000	0.000	0.000
117	A	128	LEU	0	-0.029	0.004	31.389	0.003	0.003	0.000	0.000	0.000	0.000
118	A	129	GLN	0	-0.025	-0.027	35.838	0.006	0.006	0.000	0.000	0.000	0.000
119	A	130	GLY	0	-0.013	-0.003	35.121	-0.004	-0.004	0.000	0.000	0.000	0.000
120	A	131	ASP	-1	-0.941	-0.971	35.104	-0.094	-0.094	0.000	0.000	0.000	0.000
121	A	132	ASN	0	-0.052	-0.033	35.351	0.002	0.002	0.000	0.000	0.000	0.000
122	A	133	GLY	0	-0.026	-0.011	38.508	0.004	0.004	0.000	0.000	0.000	0.000
123	A	134	GLY	0	-0.028	-0.025	37.859	0.003	0.003	0.000	0.000	0.000	0.000
124	A	135	ASP	-1	-0.776	-0.883	32.533	-0.117	-0.117	0.000	0.000	0.000	0.000
125	A	136	ARG	1	0.897	0.897	27.121	0.151	0.151	0.000	0.000	0.000	0.000
126	A	137	ARG	1	0.754	0.870	30.908	0.116	0.116	0.000	0.000	0.000	0.000
127	A	138	ASP	-1	-0.755	-0.853	32.667	-0.103	-0.103	0.000	0.000	0.000	0.000
128	A	139	VAL	0	-0.023	0.000	32.604	0.001	0.001	0.000	0.000	0.000	0.000
129	A	140	ILE	0	0.007	0.001	28.337	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	141	ALA	0	0.043	0.028	32.488	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	142	THR	0	-0.073	-0.052	35.913	0.006	0.006	0.000	0.000	0.000	0.000
132	A	143	VAL	0	-0.013	0.001	31.992	0.002	0.002	0.000	0.000	0.000	0.000
133	A	144	PHE	0	0.007	-0.010	30.061	0.000	0.000	0.000	0.000	0.000	0.000
134	A	145	LYS	1	0.911	0.976	35.699	0.104	0.104	0.000	0.000	0.000	0.000
135	A	146	GLY	0	-0.004	0.021	38.156	0.006	0.006	0.000	0.000	0.000	0.000
136	A	147	MET	0	-0.064	-0.012	33.076	-0.005	-0.005	0.000	0.000	0.000	0.000
137	A	148	GLN	0	0.014	0.003	37.657	0.008	0.008	0.000	0.000	0.000	0.000
138	A	149	ASN	0	0.037	0.013	35.586	-0.008	-0.008	0.000	0.000	0.000	0.000
139	A	150	ARG	1	0.881	0.927	37.143	0.116	0.116	0.000	0.000	0.000	0.000
140	A	151	MET	0	-0.057	-0.012	33.522	0.001	0.001	0.000	0.000	0.000	0.000
141	A	152	ILE	0	0.010	0.000	37.809	0.001	0.001	0.000	0.000	0.000	0.000
142	A	153	ASN	0	-0.020	-0.009	37.127	-0.004	-0.004	0.000	0.000	0.000	0.000
143	A	154	GLY	0	0.070	0.029	35.124	-0.007	-0.007	0.000	0.000	0.000	0.000
144	A	155	TYR	0	-0.003	-0.005	33.237	-0.009	-0.009	0.000	0.000	0.000	0.000
145	A	156	LEU	0	-0.036	-0.007	32.230	-0.009	-0.009	0.000	0.000	0.000	0.000
146	A	157	LEU	0	0.013	0.001	30.958	-0.011	-0.011	0.000	0.000	0.000	0.000
147	A	158	ARG	1	0.824	0.909	25.124	0.265	0.265	0.000	0.000	0.000	0.000
148	A	159	ASP	-1	-0.890	-0.935	27.527	-0.228	-0.228	0.000	0.000	0.000	0.000
149	A	160	VAL	0	-0.103	-0.065	26.900	-0.016	-0.016	0.000	0.000	0.000	0.000
150	A	161	VAL	0	-0.026	-0.008	24.924	-0.019	-0.019	0.000	0.000	0.000	0.000
151	A	162	ASP	-1	-0.787	-0.902	23.162	-0.345	-0.345	0.000	0.000	0.000	0.000
152	A	163	LYS	1	0.825	0.921	21.830	0.245	0.245	0.000	0.000	0.000	0.000
153	A	164	ILE	0	-0.010	-0.011	21.008	-0.034	-0.034	0.000	0.000	0.000	0.000
154	A	165	ASN	0	0.051	0.035	18.493	-0.034	-0.034	0.000	0.000	0.000	0.000
155	A	166	GLY	0	-0.027	-0.007	16.998	-0.061	-0.061	0.000	0.000	0.000	0.000
156	A	167	ILE	0	-0.090	-0.044	15.819	-0.046	-0.046	0.000	0.000	0.000	0.000
157	A	168	HIS	0	-0.017	-0.017	8.588	0.162	0.162	0.000	0.000	0.000	0.000
158	A	169	PHE	0	-0.007	-0.026	12.198	0.082	0.082	0.000	0.000	0.000	0.000
159	A	170	ASN	0	0.013	0.013	7.767	-0.386	-0.386	0.000	0.000	0.000	0.000
160	A	171	SER	0	0.074	0.037	10.254	0.098	0.098	0.000	0.000	0.000	0.000
161	A	172	SER	0	0.083	0.020	13.049	-0.021	-0.021	0.000	0.000	0.000	0.000
162	A	173	GLU	-1	-0.922	-0.943	15.710	-0.158	-0.158	0.000	0.000	0.000	0.000
163	A	174	GLU	-1	-0.838	-0.934	10.800	-0.778	-0.778	0.000	0.000	0.000	0.000
164	A	175	MET	0	-0.007	0.016	15.299	0.010	0.010	0.000	0.000	0.000	0.000
165	A	176	HIS	0	0.071	0.020	17.507	0.019	0.019	0.000	0.000	0.000	0.000
166	A	177	THR	0	-0.072	-0.035	17.631	0.047	0.047	0.000	0.000	0.000	0.000
167	A	178	LEU	0	-0.022	-0.010	15.692	0.036	0.036	0.000	0.000	0.000	0.000
168	A	179	SER	0	0.037	0.019	19.912	0.025	0.025	0.000	0.000	0.000	0.000
169	A	180	ARG	1	0.923	0.960	20.752	0.209	0.209	0.000	0.000	0.000	0.000
170	A	181	LEU	0	-0.040	-0.020	19.923	0.019	0.019	0.000	0.000	0.000	0.000
171	A	182	TYR	0	0.019	-0.007	23.803	0.011	0.011	0.000	0.000	0.000	0.000
172	A	183	GLU	-1	-0.853	-0.928	25.360	-0.130	-0.130	0.000	0.000	0.000	0.000
173	A	184	THR	0	-0.054	-0.024	27.196	0.018	0.018	0.000	0.000	0.000	0.000
174	A	185	MET	0	-0.033	-0.013	23.242	0.007	0.007	0.000	0.000	0.000	0.000
175	A	186	LEU	0	-0.001	0.002	28.964	0.010	0.010	0.000	0.000	0.000	0.000
176	A	187	ARG	1	0.839	0.939	30.784	0.127	0.127	0.000	0.000	0.000	0.000
177	A	188	GLU	-1	-0.837	-0.916	31.324	-0.101	-0.101	0.000	0.000	0.000	0.000
178	A	189	MET	0	-0.119	-0.063	30.113	0.003	0.003	0.000	0.000	0.000	0.000
179	A	190	ARG	1	0.852	0.916	34.287	0.118	0.118	0.000	0.000	0.000	0.000
180	A	191	ASP	-1	-0.719	-0.800	36.424	-0.090	-0.090	0.000	0.000	0.000	0.000
181	A	192	ALA	0	-0.132	-0.067	35.998	0.005	0.005	0.000	0.000	0.000	0.000
182	A	193	ALA	0	-0.091	-0.057	38.052	0.001	0.001	0.000	0.000	0.000	0.000
183	A	194	GLY	0	-0.029	-0.002	40.628	0.002	0.002	0.000	0.000	0.000	0.000
184	A	195	ASP	-1	-0.950	-0.983	40.957	-0.080	-0.080	0.000	0.000	0.000	0.000
185	A	196	SER	0	-0.036	-0.012	41.752	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	197	GLY	0	-0.006	-0.011	42.439	0.005	0.005	0.000	0.000	0.000	0.000
187	A	198	GLU	-1	-0.889	-0.947	38.553	-0.103	-0.103	0.000	0.000	0.000	0.000
188	A	199	PHE	0	-0.035	-0.031	40.467	0.004	0.004	0.000	0.000	0.000	0.000
189	A	200	TYR	0	-0.021	-0.007	31.516	-0.005	-0.005	0.000	0.000	0.000	0.000
190	A	201	THR	0	0.037	0.031	37.021	0.006	0.006	0.000	0.000	0.000	0.000
191	A	202	PRO	0	0.004	0.017	34.833	-0.006	-0.006	0.000	0.000	0.000	0.000
192	A	203	ARG	1	1.016	0.983	26.869	0.132	0.132	0.000	0.000	0.000	0.000
193	A	204	PRO	0	0.002	0.007	32.402	0.001	0.001	0.000	0.000	0.000	0.000
194	A	205	VAL	0	0.027	0.026	33.730	0.004	0.004	0.000	0.000	0.000	0.000
195	A	206	VAL	0	-0.012	-0.006	33.204	0.003	0.003	0.000	0.000	0.000	0.000
196	A	207	ARG	1	0.913	0.958	25.915	0.096	0.096	0.000	0.000	0.000	0.000
197	A	208	PHE	0	0.052	0.046	33.118	0.004	0.004	0.000	0.000	0.000	0.000
198	A	209	MET	0	-0.022	-0.010	36.220	0.002	0.002	0.000	0.000	0.000	0.000
199	A	210	VAL	0	-0.006	-0.012	32.478	0.002	0.002	0.000	0.000	0.000	0.000
200	A	211	GLU	-1	-0.924	-0.961	33.548	-0.026	-0.026	0.000	0.000	0.000	0.000
201	A	212	VAL	0	-0.032	-0.023	35.045	0.004	0.004	0.000	0.000	0.000	0.000
202	A	213	MET	0	-0.086	-0.029	38.209	0.002	0.002	0.000	0.000	0.000	0.000
203	A	214	ASP	-1	-0.835	-0.895	34.866	-0.024	-0.024	0.000	0.000	0.000	0.000
204	A	215	PRO	0	-0.040	-0.016	34.368	0.002	0.002	0.000	0.000	0.000	0.000
205	A	216	GLN	0	-0.023	-0.006	34.387	0.003	0.003	0.000	0.000	0.000	0.000
206	A	217	LEU	0	0.050	0.006	29.984	-0.004	-0.004	0.000	0.000	0.000	0.000
207	A	218	GLY	0	-0.002	0.003	34.091	0.005	0.005	0.000	0.000	0.000	0.000
208	A	219	GLU	-1	-0.854	-0.890	36.918	-0.035	-0.035	0.000	0.000	0.000	0.000
209	A	220	SER	0	-0.041	-0.014	37.156	-0.004	-0.004	0.000	0.000	0.000	0.000
210	A	221	VAL	0	0.029	-0.003	35.729	0.003	0.003	0.000	0.000	0.000	0.000
211	A	222	LEU	0	-0.031	-0.015	38.693	-0.004	-0.004	0.000	0.000	0.000	0.000
212	A	223	ASP	-1	-0.743	-0.878	38.442	-0.070	-0.070	0.000	0.000	0.000	0.000
213	A	224	PRO	0	-0.064	-0.038	40.382	-0.004	-0.004	0.000	0.000	0.000	0.000
214	A	225	ALA	0	0.008	-0.006	41.813	0.001	0.001	0.000	0.000	0.000	0.000
215	A	226	CYS	0	-0.006	0.031	36.831	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	227	GLY	0	0.044	0.023	36.637	-0.005	-0.005	0.000	0.000	0.000	0.000
217	A	228	THR	0	-0.073	-0.056	32.355	0.001	0.001	0.000	0.000	0.000	0.000
218	A	229	GLY	0	0.020	0.006	32.325	-0.009	-0.009	0.000	0.000	0.000	0.000
219	A	230	GLY	0	-0.046	-0.015	31.933	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	231	PHE	0	0.070	0.013	32.208	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	232	LEU	0	0.026	0.014	33.562	0.001	0.001	0.000	0.000	0.000	0.000
222	A	233	VAL	0	-0.010	-0.006	27.211	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	234	GLU	-1	-0.896	-0.948	28.660	-0.092	-0.092	0.000	0.000	0.000	0.000
224	A	235	ALA	0	0.002	-0.007	29.943	0.005	0.005	0.000	0.000	0.000	0.000
225	A	236	PHE	0	0.010	0.004	25.333	0.005	0.005	0.000	0.000	0.000	0.000
226	A	237	GLU	-1	-0.852	-0.923	24.437	-0.145	-0.145	0.000	0.000	0.000	0.000
227	A	238	HIS	0	-0.129	-0.085	26.559	0.002	0.002	0.000	0.000	0.000	0.000
228	A	239	LEU	0	-0.007	0.002	29.228	0.007	0.007	0.000	0.000	0.000	0.000
229	A	240	GLU	-1	-0.924	-0.969	22.653	-0.134	-0.134	0.000	0.000	0.000	0.000
230	A	241	ARG	1	0.893	0.950	24.468	0.074	0.074	0.000	0.000	0.000	0.000
231	A	242	GLN	0	-0.045	-0.033	25.934	0.014	0.014	0.000	0.000	0.000	0.000
232	A	243	CYS	0	-0.065	-0.003	25.384	0.006	0.006	0.000	0.000	0.000	0.000
233	A	244	LYS	1	0.873	0.932	25.432	0.001	0.001	0.000	0.000	0.000	0.000
234	A	245	THR	0	-0.041	-0.011	25.884	0.006	0.006	0.000	0.000	0.000	0.000
235	A	246	VAL	0	0.037	0.011	25.505	-0.009	-0.009	0.000	0.000	0.000	0.000
236	A	247	GLU	-1	-0.901	-0.960	27.424	-0.030	-0.030	0.000	0.000	0.000	0.000
237	A	248	ASP	-1	-0.801	-0.902	28.411	-0.027	-0.027	0.000	0.000	0.000	0.000
238	A	249	ARG	1	0.841	0.899	21.628	0.094	0.094	0.000	0.000	0.000	0.000
239	A	250	GLU	-1	-0.967	-0.976	27.484	-0.067	-0.067	0.000	0.000	0.000	0.000
240	A	251	VAL	0	0.002	-0.001	30.224	-0.004	-0.004	0.000	0.000	0.000	0.000
241	A	252	LEU	0	-0.002	0.002	26.033	-0.002	-0.002	0.000	0.000	0.000	0.000
242	A	253	GLN	0	-0.052	-0.035	24.793	-0.016	-0.016	0.000	0.000	0.000	0.000
243	A	254	GLU	-1	-0.915	-0.954	29.503	-0.093	-0.093	0.000	0.000	0.000	0.000
244	A	255	SER	0	-0.030	-0.001	32.556	0.008	0.008	0.000	0.000	0.000	0.000
245	A	256	SER	0	-0.066	-0.035	34.445	-0.003	-0.003	0.000	0.000	0.000	0.000
246	A	257	ILE	0	0.007	0.003	33.230	0.004	0.004	0.000	0.000	0.000	0.000
247	A	258	PHE	0	-0.019	-0.026	36.583	-0.004	-0.004	0.000	0.000	0.000	0.000
248	A	259	GLY	0	0.049	0.002	38.614	0.000	0.000	0.000	0.000	0.000	0.000
249	A	260	GLY	0	-0.017	0.022	39.569	0.001	0.001	0.000	0.000	0.000	0.000
250	A	261	GLU	-1	-0.820	-0.897	38.473	-0.086	-0.086	0.000	0.000	0.000	0.000
251	A	262	ALA	0	0.049	0.035	41.286	-0.002	-0.002	0.000	0.000	0.000	0.000
252	A	263	LYS	1	0.845	0.915	40.070	0.085	0.085	0.000	0.000	0.000	0.000
253	A	264	SER	0	0.036	0.010	39.648	-0.007	-0.007	0.000	0.000	0.000	0.000
254	A	265	LEU	0	0.035	0.008	33.603	-0.003	-0.003	0.000	0.000	0.000	0.000
255	A	266	PRO	0	-0.005	-0.027	34.917	-0.007	-0.007	0.000	0.000	0.000	0.000
256	A	267	TYR	0	0.093	0.055	35.170	-0.006	-0.006	0.000	0.000	0.000	0.000
257	A	268	LEU	0	-0.033	-0.008	33.752	-0.003	-0.003	0.000	0.000	0.000	0.000
258	A	269	LEU	0	-0.026	-0.028	29.806	-0.008	-0.008	0.000	0.000	0.000	0.000
259	A	270	VAL	0	0.028	0.029	30.460	-0.009	-0.009	0.000	0.000	0.000	0.000
260	A	271	GLN	0	-0.040	-0.026	31.266	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	272	MET	0	-0.020	-0.003	27.890	-0.008	-0.008	0.000	0.000	0.000	0.000
262	A	273	ASN	0	0.059	0.018	25.377	-0.024	-0.024	0.000	0.000	0.000	0.000
263	A	274	LEU	0	0.019	0.019	26.246	-0.007	-0.007	0.000	0.000	0.000	0.000
264	A	275	LEU	0	0.012	0.015	27.468	-0.003	-0.003	0.000	0.000	0.000	0.000
265	A	276	LEU	0	-0.054	-0.036	22.166	-0.008	-0.008	0.000	0.000	0.000	0.000
266	A	277	HIS	1	0.707	0.823	22.427	0.162	0.162	0.000	0.000	0.000	0.000
267	A	278	GLY	0	0.030	0.027	24.213	0.005	0.005	0.000	0.000	0.000	0.000
268	A	279	LEU	0	-0.044	0.002	25.296	0.012	0.012	0.000	0.000	0.000	0.000
269	A	280	GLU	-1	-0.771	-0.838	29.033	-0.145	-0.145	0.000	0.000	0.000	0.000
270	A	281	TYR	0	-0.036	-0.039	30.782	-0.002	-0.002	0.000	0.000	0.000	0.000
271	A	282	PRO	0	-0.014	0.008	31.657	0.009	0.009	0.000	0.000	0.000	0.000
272	A	283	ARG	1	0.925	0.966	34.377	0.079	0.079	0.000	0.000	0.000	0.000
273	A	284	ILE	0	-0.009	-0.012	35.381	0.004	0.004	0.000	0.000	0.000	0.000
274	A	285	ASP	-1	-0.799	-0.889	38.933	-0.071	-0.071	0.000	0.000	0.000	0.000
275	A	286	PRO	0	0.006	-0.002	41.632	0.000	0.000	0.000	0.000	0.000	0.000
276	A	287	GLU	-1	-0.969	-0.989	42.971	-0.064	-0.064	0.000	0.000	0.000	0.000
277	A	288	ASN	0	-0.021	-0.016	46.345	0.000	0.000	0.000	0.000	0.000	0.000
278	A	289	SER	0	0.033	0.002	45.085	0.001	0.001	0.000	0.000	0.000	0.000
279	A	290	LEU	0	-0.052	-0.011	47.972	0.002	0.002	0.000	0.000	0.000	0.000
280	A	291	ARG	1	0.819	0.893	47.359	0.065	0.065	0.000	0.000	0.000	0.000
281	A	292	PHE	0	-0.005	0.005	48.689	0.001	0.001	0.000	0.000	0.000	0.000
282	A	293	PRO	0	0.056	0.022	53.820	0.001	0.001	0.000	0.000	0.000	0.000
283	A	294	LEU	0	0.057	0.023	53.406	0.000	0.000	0.000	0.000	0.000	0.000
284	A	295	ARG	1	0.850	0.920	55.895	0.034	0.034	0.000	0.000	0.000	0.000
285	A	296	GLU	-1	-0.969	-0.981	56.638	-0.037	-0.037	0.000	0.000	0.000	0.000
286	A	297	MET	0	-0.077	-0.007	51.097	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	298	GLY	0	-0.016	-0.025	52.952	0.002	0.002	0.000	0.000	0.000	0.000
288	A	299	ASP	-1	-0.785	-0.887	51.458	-0.030	-0.030	0.000	0.000	0.000	0.000
289	A	300	LYS	1	0.863	0.941	49.412	0.041	0.041	0.000	0.000	0.000	0.000
290	A	301	ASP	-1	-0.817	-0.901	47.992	-0.045	-0.045	0.000	0.000	0.000	0.000
291	A	302	ARG	1	0.752	0.888	47.228	0.032	0.032	0.000	0.000	0.000	0.000
292	A	303	VAL	0	0.024	0.010	42.453	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	304	ASP	-1	-0.808	-0.894	41.202	-0.035	-0.035	0.000	0.000	0.000	0.000
294	A	305	VAL	0	0.031	0.025	38.624	0.003	0.003	0.000	0.000	0.000	0.000
295	A	306	ILE	0	-0.039	-0.015	41.080	-0.004	-0.004	0.000	0.000	0.000	0.000
296	A	307	LEU	0	0.006	0.004	36.202	0.003	0.003	0.000	0.000	0.000	0.000
297	A	308	THR	0	-0.023	-0.025	39.740	-0.003	-0.003	0.000	0.000	0.000	0.000
298	A	309	ASN	0	0.020	-0.002	40.716	0.006	0.006	0.000	0.000	0.000	0.000
299	A	310	PRO	0	0.005	0.008	42.638	-0.003	-0.003	0.000	0.000	0.000	0.000
300	A	311	PRO	0	0.027	0.018	45.473	0.000	0.000	0.000	0.000	0.000	0.000
301	A	312	PHE	0	0.014	-0.010	44.803	0.003	0.003	0.000	0.000	0.000	0.000
302	A	313	GLY	0	-0.005	-0.011	48.939	0.003	0.003	0.000	0.000	0.000	0.000
303	A	314	GLY	0	-0.018	0.002	50.931	-0.003	-0.003	0.000	0.000	0.000	0.000
304	A	315	GLU	-1	-0.961	-0.983	53.356	-0.036	-0.036	0.000	0.000	0.000	0.000
305	A	316	GLU	-1	-0.856	-0.922	52.255	-0.053	-0.053	0.000	0.000	0.000	0.000
306	A	317	GLU	-1	-0.892	-0.956	56.141	-0.043	-0.043	0.000	0.000	0.000	0.000
307	A	318	LYS	1	0.965	0.957	58.611	0.034	0.034	0.000	0.000	0.000	0.000
308	A	319	GLY	0	-0.049	-0.015	60.031	0.001	0.001	0.000	0.000	0.000	0.000
309	A	320	ILE	0	0.003	0.013	54.125	0.000	0.000	0.000	0.000	0.000	0.000
310	A	321	LEU	0	0.040	0.019	57.597	0.000	0.000	0.000	0.000	0.000	0.000
311	A	322	GLY	0	0.007	0.019	59.996	0.001	0.001	0.000	0.000	0.000	0.000
312	A	323	ASN	0	-0.075	-0.033	55.650	0.002	0.002	0.000	0.000	0.000	0.000
313	A	324	PHE	0	-0.051	-0.031	53.858	0.000	0.000	0.000	0.000	0.000	0.000
314	A	325	PRO	0	-0.005	-0.007	59.051	0.001	0.001	0.000	0.000	0.000	0.000
315	A	326	GLU	-1	-0.870	-0.932	62.249	-0.029	-0.029	0.000	0.000	0.000	0.000
316	A	327	ASP	-1	-0.901	-0.925	64.707	-0.025	-0.025	0.000	0.000	0.000	0.000
317	A	328	MET	0	-0.067	-0.042	59.995	0.000	0.000	0.000	0.000	0.000	0.000
318	A	329	GLN	0	-0.038	-0.004	60.205	-0.001	-0.001	0.000	0.000	0.000	0.000
319	A	330	THR	0	0.019	0.016	58.023	0.000	0.000	0.000	0.000	0.000	0.000
320	A	331	ALA	0	0.055	0.006	58.931	-0.001	-0.001	0.000	0.000	0.000	0.000
321	A	332	GLU	-1	-0.911	-0.948	55.957	-0.037	-0.037	0.000	0.000	0.000	0.000
322	A	333	THR	0	0.029	-0.011	50.233	0.001	0.001	0.000	0.000	0.000	0.000
323	A	334	ALA	0	-0.012	-0.002	50.646	0.000	0.000	0.000	0.000	0.000	0.000
324	A	335	MET	0	0.002	0.000	51.646	0.000	0.000	0.000	0.000	0.000	0.000
325	A	336	LEU	0	-0.019	0.000	53.655	0.001	0.001	0.000	0.000	0.000	0.000
326	A	337	PHE	0	0.026	-0.011	46.167	0.000	0.000	0.000	0.000	0.000	0.000
327	A	338	LEU	0	-0.009	0.012	49.989	0.000	0.000	0.000	0.000	0.000	0.000
328	A	339	GLN	0	0.059	0.001	51.523	0.002	0.002	0.000	0.000	0.000	0.000
329	A	340	LEU	0	-0.034	-0.009	47.726	0.001	0.001	0.000	0.000	0.000	0.000
330	A	341	ILE	0	-0.014	-0.016	46.296	0.000	0.000	0.000	0.000	0.000	0.000
331	A	342	MET	0	-0.007	0.013	48.793	0.001	0.001	0.000	0.000	0.000	0.000
332	A	343	ARG	1	0.892	0.959	51.618	0.034	0.034	0.000	0.000	0.000	0.000
333	A	344	LYS	1	0.969	0.973	46.214	0.053	0.053	0.000	0.000	0.000	0.000
334	A	345	LEU	0	0.024	0.046	46.056	-0.001	-0.001	0.000	0.000	0.000	0.000
335	A	346	LYS	1	0.851	0.915	43.803	0.038	0.038	0.000	0.000	0.000	0.000
336	A	347	ARG	1	0.815	0.884	48.801	0.027	0.027	0.000	0.000	0.000	0.000
337	A	348	PRO	0	0.070	0.044	51.032	-0.001	-0.001	0.000	0.000	0.000	0.000
338	A	349	GLY	0	0.000	0.003	51.467	0.000	0.000	0.000	0.000	0.000	0.000
339	A	350	HIS	1	0.760	0.868	49.888	0.025	0.025	0.000	0.000	0.000	0.000
340	A	351	GLY	0	0.039	0.018	46.534	-0.002	-0.002	0.000	0.000	0.000	0.000
341	A	352	SER	0	0.026	0.028	45.391	0.001	0.001	0.000	0.000	0.000	0.000
342	A	353	ASP	-1	-0.882	-0.953	47.332	-0.013	-0.013	0.000	0.000	0.000	0.000
343	A	354	ASN	0	0.007	-0.006	47.061	0.001	0.001	0.000	0.000	0.000	0.000
344	A	355	GLY	0	-0.017	-0.007	48.952	-0.001	-0.001	0.000	0.000	0.000	0.000
345	A	356	GLY	0	-0.044	-0.024	45.687	0.000	0.000	0.000	0.000	0.000	0.000
346	A	357	ARG	1	0.753	0.856	39.179	0.035	0.035	0.000	0.000	0.000	0.000
347	A	358	ALA	0	-0.012	-0.013	43.905	-0.003	-0.003	0.000	0.000	0.000	0.000
348	A	359	ALA	0	0.018	0.002	41.297	0.003	0.003	0.000	0.000	0.000	0.000
349	A	360	VAL	0	-0.036	-0.018	42.734	-0.004	-0.004	0.000	0.000	0.000	0.000
350	A	361	VAL	0	-0.023	0.005	41.539	0.003	0.003	0.000	0.000	0.000	0.000
351	A	362	VAL	0	0.000	-0.002	44.834	-0.001	-0.001	0.000	0.000	0.000	0.000
352	A	363	PRO	0	0.048	0.030	48.360	0.001	0.001	0.000	0.000	0.000	0.000
353	A	364	ASN	0	0.052	0.001	50.160	0.001	0.001	0.000	0.000	0.000	0.000
354	A	365	GLY	0	0.032	0.025	53.067	0.001	0.001	0.000	0.000	0.000	0.000
355	A	366	THR	0	0.059	0.022	52.322	0.000	0.000	0.000	0.000	0.000	0.000
356	A	367	LEU	0	-0.033	-0.012	51.946	0.001	0.001	0.000	0.000	0.000	0.000
357	A	368	PHE	0	-0.004	-0.013	55.596	0.001	0.001	0.000	0.000	0.000	0.000
358	A	369	SER	0	-0.057	-0.001	57.523	0.001	0.001	0.000	0.000	0.000	0.000
359	A	370	ASP	-1	-0.825	-0.905	59.961	-0.024	-0.024	0.000	0.000	0.000	0.000
360	A	371	GLY	0	0.032	0.014	63.045	-0.001	-0.001	0.000	0.000	0.000	0.000
361	A	372	ILE	0	0.015	-0.006	61.345	0.000	0.000	0.000	0.000	0.000	0.000
362	A	373	SER	0	0.042	0.014	59.042	-0.001	-0.001	0.000	0.000	0.000	0.000
363	A	374	ALA	0	0.020	0.015	59.877	0.000	0.000	0.000	0.000	0.000	0.000
364	A	375	ARG	1	0.858	0.922	62.064	0.024	0.024	0.000	0.000	0.000	0.000
365	A	376	ILE	0	-0.014	-0.005	56.438	0.000	0.000	0.000	0.000	0.000	0.000
366	A	377	LYS	1	0.817	0.887	56.497	0.027	0.027	0.000	0.000	0.000	0.000
367	A	378	GLU	-1	-0.812	-0.868	58.512	-0.019	-0.019	0.000	0.000	0.000	0.000
368	A	379	GLU	-1	-0.918	-0.965	58.442	-0.023	-0.023	0.000	0.000	0.000	0.000
369	A	380	LEU	0	-0.016	-0.018	52.538	0.000	0.000	0.000	0.000	0.000	0.000
370	A	381	LEU	0	0.015	-0.002	56.225	0.001	0.001	0.000	0.000	0.000	0.000
371	A	382	LYS	1	0.899	0.966	58.066	0.018	0.018	0.000	0.000	0.000	0.000
372	A	383	ASN	0	-0.099	-0.052	57.638	0.002	0.002	0.000	0.000	0.000	0.000
373	A	384	PHE	0	-0.059	-0.019	51.700	-0.001	-0.001	0.000	0.000	0.000	0.000
374	A	385	ASN	0	0.064	0.046	51.846	0.001	0.001	0.000	0.000	0.000	0.000
375	A	386	LEU	0	-0.033	-0.038	50.472	-0.002	-0.002	0.000	0.000	0.000	0.000
376	A	387	HIS	0	0.094	0.074	45.852	0.002	0.002	0.000	0.000	0.000	0.000
377	A	388	THR	0	-0.026	-0.030	46.552	0.003	0.003	0.000	0.000	0.000	0.000
378	A	389	ILE	0	-0.010	0.010	48.696	-0.003	-0.003	0.000	0.000	0.000	0.000
379	A	390	VAL	0	0.007	0.010	43.555	0.002	0.002	0.000	0.000	0.000	0.000
380	A	391	ARG	1	0.774	0.860	46.693	0.023	0.023	0.000	0.000	0.000	0.000
381	A	392	LEU	0	0.002	-0.004	42.247	0.001	0.001	0.000	0.000	0.000	0.000
382	A	393	PRO	0	-0.006	0.001	43.665	0.000	0.000	0.000	0.000	0.000	0.000
383	A	394	GLU	-1	-0.908	-0.959	45.322	-0.036	-0.036	0.000	0.000	0.000	0.000
384	A	395	GLY	0	-0.020	-0.026	44.052	0.000	0.000	0.000	0.000	0.000	0.000
385	A	396	VAL	0	-0.019	-0.001	39.750	-0.004	-0.004	0.000	0.000	0.000	0.000
386	A	397	PHE	0	-0.003	-0.012	39.686	-0.004	-0.004	0.000	0.000	0.000	0.000
387	A	398	ALA	0	0.004	0.039	40.770	-0.003	-0.003	0.000	0.000	0.000	0.000
388	A	399	PRO	0	-0.091	-0.074	38.607	-0.003	-0.003	0.000	0.000	0.000	0.000
389	A	400	TYR	0	-0.047	-0.070	37.080	0.002	0.002	0.000	0.000	0.000	0.000
390	A	401	THR	0	0.017	-0.002	43.092	0.003	0.003	0.000	0.000	0.000	0.000
391	A	402	ASP	-1	-0.889	-0.942	44.714	-0.048	-0.048	0.000	0.000	0.000	0.000
392	A	403	ILE	0	-0.026	0.000	46.843	0.003	0.003	0.000	0.000	0.000	0.000
393	A	404	ALA	0	0.031	0.017	46.745	-0.001	-0.001	0.000	0.000	0.000	0.000
394	A	405	GLY	0	-0.014	0.001	45.467	-0.001	-0.001	0.000	0.000	0.000	0.000
395	A	406	ASN	0	-0.039	-0.027	46.517	0.004	0.004	0.000	0.000	0.000	0.000
396	A	407	LEU	0	0.008	0.008	41.568	-0.003	-0.003	0.000	0.000	0.000	0.000
397	A	408	LEU	0	-0.004	-0.004	45.542	0.003	0.003	0.000	0.000	0.000	0.000
398	A	409	PHE	0	0.045	0.007	41.431	-0.002	-0.002	0.000	0.000	0.000	0.000
399	A	410	PHE	0	0.009	-0.001	46.667	0.002	0.002	0.000	0.000	0.000	0.000
400	A	411	ASP	-1	-0.805	-0.879	47.447	-0.024	-0.024	0.000	0.000	0.000	0.000
401	A	412	ARG	1	0.894	0.960	49.073	0.027	0.027	0.000	0.000	0.000	0.000
402	A	413	SER	0	-0.028	-0.032	51.114	0.001	0.001	0.000	0.000	0.000	0.000
403	A	414	GLY	0	-0.023	-0.018	52.759	0.001	0.001	0.000	0.000	0.000	0.000
404	A	415	PRO	0	-0.047	-0.014	55.625	-0.001	-0.001	0.000	0.000	0.000	0.000
405	A	416	THR	0	0.006	0.003	55.674	0.000	0.000	0.000	0.000	0.000	0.000
406	A	417	ASP	-1	-0.946	-0.959	56.958	-0.010	-0.010	0.000	0.000	0.000	0.000
407	A	418	ASP	-1	-0.921	-0.959	56.418	-0.010	-0.010	0.000	0.000	0.000	0.000
408	A	419	ILE	0	-0.058	-0.025	53.138	-0.001	-0.001	0.000	0.000	0.000	0.000
409	A	420	TRP	0	0.014	-0.011	50.634	0.001	0.001	0.000	0.000	0.000	0.000
410	A	421	TYR	0	-0.030	-0.028	51.101	-0.002	-0.002	0.000	0.000	0.000	0.000
411	A	422	TYR	0	0.051	0.007	44.573	0.002	0.002	0.000	0.000	0.000	0.000
412	A	423	GLN	0	-0.008	0.004	47.804	-0.001	-0.001	0.000	0.000	0.000	0.000
413	A	424	ILE	0	0.043	0.027	41.486	0.002	0.002	0.000	0.000	0.000	0.000
414	A	425	THR	0	-0.018	-0.011	45.379	-0.001	-0.001	0.000	0.000	0.000	0.000
415	A	426	VAL	0	-0.033	-0.009	43.166	0.000	0.000	0.000	0.000	0.000	0.000
416	A	427	PRO	0	-0.015	-0.004	40.214	0.002	0.002	0.000	0.000	0.000	0.000
417	A	428	GLU	-1	-0.826	-0.929	43.307	-0.012	-0.012	0.000	0.000	0.000	0.000
418	A	429	GLY	0	-0.080	-0.030	44.913	-0.001	-0.001	0.000	0.000	0.000	0.000
419	A	430	ARG	1	0.856	0.937	38.877	0.033	0.033	0.000	0.000	0.000	0.000
420	A	431	LYS	1	0.973	0.967	46.063	0.023	0.023	0.000	0.000	0.000	0.000
421	A	432	LYS	1	0.960	0.996	45.529	0.042	0.042	0.000	0.000	0.000	0.000
422	A	433	TYR	0	-0.095	-0.071	39.794	-0.001	-0.001	0.000	0.000	0.000	0.000
423	A	434	THR	0	-0.059	-0.046	39.930	0.000	0.000	0.000	0.000	0.000	0.000
424	A	435	LYS	1	1.036	1.013	36.662	0.079	0.079	0.000	0.000	0.000	0.000
425	A	436	THR	0	-0.024	-0.018	35.577	-0.003	-0.003	0.000	0.000	0.000	0.000
426	A	437	LYS	1	0.888	0.957	35.438	0.040	0.040	0.000	0.000	0.000	0.000
427	A	438	PRO	0	0.082	0.045	33.875	0.005	0.005	0.000	0.000	0.000	0.000
428	A	439	MET	0	0.002	0.010	36.542	0.002	0.002	0.000	0.000	0.000	0.000
429	A	440	GLU	-1	-0.960	-0.995	32.949	-0.053	-0.053	0.000	0.000	0.000	0.000
430	A	441	SER	0	0.007	-0.019	30.982	0.002	0.002	0.000	0.000	0.000	0.000
431	A	442	HIS	0	0.056	0.041	33.023	0.005	0.005	0.000	0.000	0.000	0.000
432	A	443	GLU	-1	-0.773	-0.852	34.508	-0.031	-0.031	0.000	0.000	0.000	0.000
433	A	444	PHE	0	-0.026	-0.027	36.421	0.001	0.001	0.000	0.000	0.000	0.000
434	A	445	ASP	-1	-0.850	-0.919	34.553	-0.014	-0.014	0.000	0.000	0.000	0.000
435	A	446	GLU	-1	-1.001	-0.995	37.503	-0.005	-0.005	0.000	0.000	0.000	0.000
436	A	447	CYS	0	-0.066	-0.026	40.978	0.001	0.001	0.000	0.000	0.000	0.000
437	A	448	LEU	0	0.039	0.006	35.363	0.001	0.001	0.000	0.000	0.000	0.000
438	A	449	ASN	0	-0.039	-0.014	38.001	0.003	0.003	0.000	0.000	0.000	0.000
439	A	450	TRP	0	-0.026	-0.001	40.930	0.001	0.001	0.000	0.000	0.000	0.000
440	A	451	TRP	0	0.054	0.022	41.929	0.000	0.000	0.000	0.000	0.000	0.000
441	A	452	SER	0	-0.009	-0.004	41.806	-0.001	-0.001	0.000	0.000	0.000	0.000
442	A	453	ASN	0	-0.110	-0.054	43.172	0.004	0.004	0.000	0.000	0.000	0.000
443	A	454	ARG	1	0.804	0.895	45.509	0.015	0.015	0.000	0.000	0.000	0.000
444	A	455	ILE	0	-0.007	-0.002	49.246	0.001	0.001	0.000	0.000	0.000	0.000
445	A	456	VAL	0	-0.008	-0.006	51.260	-0.001	-0.001	0.000	0.000	0.000	0.000
446	A	457	ASN	0	-0.004	0.001	48.408	0.000	0.000	0.000	0.000	0.000	0.000
447	A	458	GLN	0	0.066	0.036	50.654	0.000	0.000	0.000	0.000	0.000	0.000
448	A	459	ASN	0	-0.010	-0.009	47.114	0.000	0.000	0.000	0.000	0.000	0.000
449	A	460	ALA	0	0.009	0.019	49.258	-0.002	-0.002	0.000	0.000	0.000	0.000
450	A	461	TRP	0	-0.059	-0.039	51.174	0.002	0.002	0.000	0.000	0.000	0.000
451	A	462	LYS	1	0.922	0.965	54.066	0.006	0.006	0.000	0.000	0.000	0.000
452	A	463	GLU	-1	-0.838	-0.906	56.435	-0.014	-0.014	0.000	0.000	0.000	0.000
453	A	464	SER	0	0.059	0.034	58.246	0.000	0.000	0.000	0.000	0.000	0.000
454	A	465	ALA	0	0.053	0.012	59.143	-0.001	-0.001	0.000	0.000	0.000	0.000
455	A	466	SER	0	-0.087	-0.043	60.810	0.000	0.000	0.000	0.000	0.000	0.000
456	A	467	GLU	-1	-0.842	-0.911	63.675	-0.014	-0.014	0.000	0.000	0.000	0.000
457	A	468	ILE	0	-0.037	-0.027	58.731	0.000	0.000	0.000	0.000	0.000	0.000
458	A	469	ILE	0	-0.059	-0.022	61.660	-0.001	-0.001	0.000	0.000	0.000	0.000
459	A	470	LYS	1	0.872	0.959	64.631	0.016	0.016	0.000	0.000	0.000	0.000
460	A	471	TYR	0	-0.025	-0.050	66.419	-0.001	-0.001	0.000	0.000	0.000	0.000
461	A	472	SER	0	-0.029	-0.002	71.036	0.001	0.001	0.000	0.000	0.000	0.000
462	A	473	GLU	-1	-0.877	-0.955	74.554	-0.013	-0.013	0.000	0.000	0.000	0.000
463	A	474	SER	0	-0.058	-0.030	76.765	0.000	0.000	0.000	0.000	0.000	0.000
464	A	475	GLY	0	0.000	0.000	73.717	0.000	0.000	0.000	0.000	0.000	0.000
465	A	476	GLN	0	-0.061	-0.025	72.059	-0.001	-0.001	0.000	0.000	0.000	0.000
466	A	477	LEU	0	-0.021	-0.001	64.537	0.001	0.001	0.000	0.000	0.000	0.000
467	A	478	ILE	0	-0.070	-0.050	69.024	0.000	0.000	0.000	0.000	0.000	0.000
468	A	479	ASP	-1	-0.894	-0.952	65.166	-0.021	-0.021	0.000	0.000	0.000	0.000
469	A	480	VAL	0	0.008	0.006	59.922	0.001	0.001	0.000	0.000	0.000	0.000
470	A	481	ASN	0	0.052	0.045	60.050	-0.002	-0.002	0.000	0.000	0.000	0.000
471	A	482	LEU	0	0.065	0.017	55.001	0.001	0.001	0.000	0.000	0.000	0.000
472	A	483	ASP	-1	-0.810	-0.883	55.924	-0.025	-0.025	0.000	0.000	0.000	0.000
473	A	484	ARG	1	0.811	0.915	56.366	0.018	0.018	0.000	0.000	0.000	0.000
474	A	485	LYS	1	0.870	0.920	55.579	0.022	0.022	0.000	0.000	0.000	0.000
475	A	486	ASN	0	0.064	0.021	52.236	0.002	0.002	0.000	0.000	0.000	0.000
476	A	487	PRO	0	0.019	0.037	55.598	0.000	0.000	0.000	0.000	0.000	0.000
477	A	488	ASN	0	-0.045	-0.028	54.671	0.002	0.002	0.000	0.000	0.000	0.000
478	A	489	SER	0	-0.088	-0.054	54.813	0.000	0.000	0.000	0.000	0.000	0.000
479	A	490	LEU	0	0.059	0.007	56.148	0.001	0.001	0.000	0.000	0.000	0.000
480	A	491	GLU	-1	-0.928	-0.974	55.981	-0.018	-0.018	0.000	0.000	0.000	0.000
481	A	492	VAL	0	-0.066	-0.032	58.850	0.000	0.000	0.000	0.000	0.000	0.000
482	A	493	LEU	0	-0.068	-0.015	60.043	0.001	0.001	0.000	0.000	0.000	0.000
483	A	494	GLU	-1	-0.979	-0.981	62.692	-0.010	-0.010	0.000	0.000	0.000	0.000
484	A	495	HIS	0	-0.045	-0.010	62.579	-0.001	-0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:12:ALA)